Chemical Components in the PDB

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0SR : Summary

Code

0SR

One-letter code

X

Molecule name

1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(morpholin-4-yl)propyl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(morpholin-4-yl)propyl]urea
OpenEye OEToolkits 1.7.6 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(3-morpholin-4-ylpropyl)urea

Formula

C22 H33 N5 O2

Formal charge

0

Molecular weight

399.53 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)NCCCN3CCOCC3
SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCN3CCOCC3)C(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCN3CCOCC3
Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCN3CCOCC3)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCN3CCOCC3

IUPAC InChI

InChI=1S/C22H33N5O2/c1-17-6-8-18(9-7-17)27-20(16-19(25-27)22(2,3)4)24-21(28)23-10-5-11-26-12-14-29-15-13-26/h6-9,16H,5,10-15H2,1-4H3,(H2,23,24,28)

IUPAC InChI key

LCMQASKUJYHHDV-UHFFFAOYSA-N
0SR

wwPDB Information

Atom count

62 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-24

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned



0SR : Atoms of Molecule

Total Number of Atoms: 62
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O28 O O28 N N N 0 -0.051 -1.903 0.069
2 C17 C C17 N N N 0 -0.179 -0.695 0.108
3 N16 N N16 N N N 0 0.91 0.1 0.086
4 C10 C C10 N Y N 0 2.184 -0.465 0.019
5 C11 C C11 N Y N 0 2.474 -1.794 -0.03
6 C9 C C9 N Y N 0 3.864 -1.928 -0.091
7 C12 C C12 N N N 0 4.621 -3.229 -0.159
8 C15 C C15 N N N 0 4.039 -4.212 0.859
9 C14 C C14 N N N 0 4.498 -3.818 -1.565
10 C13 C C13 N N N 0 6.096 -2.977 0.162
11 N8 N N8 N Y N 0 4.397 -0.732 -0.079
12 N7 N N7 N Y N 0 3.364 0.212 -0.016
13 C4 C C4 N Y N 0 3.518 1.605 0.01
14 C2 C C2 N Y N 0 4.602 2.172 0.667
15 C6 C C6 N Y N 0 2.591 2.419 -0.626
16 C5 C C5 N Y N 0 2.746 3.792 -0.598
17 C3 C C3 N Y N 0 3.823 4.354 0.062
18 C29 C C29 N N N 0 3.989 5.852 0.09
19 C1 C C1 N Y N 0 4.751 3.545 0.691
20 N18 N N18 N N N 0 -1.41 -0.149 0.167
21 C19 C C19 N N N 0 -2.593 -1.012 0.185
22 C20 C C20 N N N 0 -3.854 -0.147 0.254
23 C21 C C21 N N N 0 -5.09 -1.048 0.273
24 N22 N N22 N N N 0 -6.3 -0.218 0.34
25 C27 C C27 N N N 0 -7.49 -1.041 0.598
26 C26 C C26 N N N 0 -8.717 -0.133 0.719
27 O24 O O24 N N N 0 -8.845 0.647 -0.474
28 C23 C C23 N N N 0 -7.704 1.461 -0.755
29 C25 C C25 N N N 0 -6.468 0.569 -0.891
30 H1 H H1 N N N 0 0.808 1.064 0.116
31 H2 H H2 N N N 0 1.757 -2.602 -0.023
32 H3 H H3 N N N 0 2.988 -4.391 0.63
33 H4 H H4 N N N 0 4.587 -5.153 0.81
34 H5 H H5 N N N 0 4.126 -3.792 1.861
35 H6 H H6 N N N 0 4.914 -3.118 -2.29
36 H7 H H7 N N N 0 5.046 -4.759 -1.614
37 H8 H H8 N N N 0 3.448 -3.997 -1.794
38 H9 H H9 N N N 0 6.184 -2.558 1.164
39 H10 H H10 N N N 0 6.644 -3.919 0.113
40 H11 H H11 N N N 0 6.511 -2.277 -0.563
41 H12 H H12 N N N 0 5.327 1.541 1.159
42 H13 H H13 N N N 0 1.75 1.981 -1.141
43 H14 H H14 N N N 0 2.025 4.426 -1.093
44 H15 H H15 N N N 0 3.476 6.258 0.962
45 H16 H H16 N N N 0 5.049 6.098 0.145
46 H17 H H17 N N N 0 3.562 6.282 -0.816
47 H18 H H18 N N N 0 5.594 3.987 1.202
48 H19 H H19 N N N 0 -1.512 0.815 0.198
49 H20 H H20 N N N 0 -2.617 -1.616 -0.722
50 H21 H H21 N N N 0 -2.553 -1.666 1.056
51 H22 H H22 N N N 0 -3.831 0.457 1.161
52 H23 H H23 N N N 0 -3.894 0.507 -0.617
53 H24 H H24 N N N 0 -5.113 -1.652 -0.634
54 H25 H H25 N N N 0 -5.05 -1.702 1.144
55 H27 H H27 N N N 0 -7.635 -1.74 -0.226
56 H28 H H28 N N N 0 -7.355 -1.596 1.526
57 H29 H H29 N N N 0 -9.61 -0.743 0.853
58 H30 H H30 N N N 0 -8.596 0.53 1.576
59 H31 H H31 N N N 0 -7.865 2.004 -1.686
60 H32 H H32 N N N 0 -7.554 2.171 0.059
61 H33 H H33 N N N 0 -5.586 1.19 -1.049
62 H34 H H34 N N N 0 -6.596 -0.104 -1.738



0SR : Chemical Bonds

Total Number of Bonds: 64
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C23 O24 C O sing 1.43 N N
2 C23 C25 C C sing 1.53 N N
3 O24 C26 O C sing 1.43 N N
4 C25 N22 C N sing 1.47 N N
5 C26 C27 C C sing 1.53 N N
6 N22 C27 N C sing 1.47 N N
7 N22 C21 N C sing 1.47 N N
8 C21 C20 C C sing 1.53 N N
9 C20 C19 C C sing 1.53 N N
10 C19 N18 C N sing 1.46 N N
11 N18 C17 N C sing 1.35 N N
12 O28 C17 O C doub 1.22 N N
13 C17 N16 C N sing 1.35 N N
14 N16 C10 N C sing 1.4 N N
15 C6 C5 C C doub 1.38 N Y
16 C6 C4 C C sing 1.39 N Y
17 C5 C3 C C sing 1.38 N Y
18 C10 C11 C C doub 1.36 N Y
19 C10 N7 C N sing 1.36 N Y
20 C11 C9 C C sing 1.4 N Y
21 N7 C4 N C sing 1.4 N N
22 N7 N8 N N sing 1.4 N Y
23 C15 C12 C C sing 1.53 N N
24 C4 C2 C C doub 1.39 N Y
25 C3 C29 C C sing 1.51 N N
26 C3 C1 C C doub 1.38 N Y
27 C9 N8 C N doub 1.31 N Y
28 C9 C12 C C sing 1.51 N N
29 C12 C14 C C sing 1.53 N N
30 C12 C13 C C sing 1.53 N N
31 C2 C1 C C sing 1.38 N Y
32 N16 H1 N H sing 0.97 N N
33 C11 H2 C H sing 1.08 N N
34 C15 H3 C H sing 1.09 N N
35 C15 H4 C H sing 1.09 N N
36 C15 H5 C H sing 1.09 N N
37 C14 H6 C H sing 1.09 N N
38 C14 H7 C H sing 1.09 N N
39 C14 H8 C H sing 1.09 N N
40 C13 H9 C H sing 1.09 N N
41 C13 H10 C H sing 1.09 N N
42 C13 H11 C H sing 1.09 N N
43 C2 H12 C H sing 1.08 N N
44 C6 H13 C H sing 1.08 N N
45 C5 H14 C H sing 1.08 N N
46 C29 H15 C H sing 1.09 N N
47 C29 H16 C H sing 1.09 N N
48 C29 H17 C H sing 1.09 N N
49 C1 H18 C H sing 1.08 N N
50 N18 H19 N H sing 0.97 N N
51 C19 H20 C H sing 1.09 N N
52 C19 H21 C H sing 1.09 N N
53 C20 H22 C H sing 1.09 N N
54 C20 H23 C H sing 1.09 N N
55 C21 H24 C H sing 1.09 N N
56 C21 H25 C H sing 1.09 N N
57 C27 H27 C H sing 1.09 N N
58 C27 H28 C H sing 1.09 N N
59 C26 H29 C H sing 1.09 N N
60 C26 H30 C H sing 1.09 N N
61 C23 H31 C H sing 1.09 N N
62 C23 H32 C H sing 1.09 N N
63 C25 H33 C H sing 1.09 N N
64 C25 H34 C H sing 1.09 N N



0SR : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0SR 4f6u Open in New Window Bound ligand 1 1